2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

C37H38Cl2N6O3S — CID 59780524

IUPAC2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2C[C@H](O)CN2CCSCC2)C1
InChIInChI=1S/C37H38Cl2N6O3S/c38-30-10-6-27(7-11-30)21-41-20-26-3-1-25(2-4-26)5-8-28-19-29(9-12-33(28)39)35-32-24-44(37(48)36(40)47)14-13-34(32)45(42-35)23-31(46)22-43-15-17-49-18-16-43/h1-4,6-7,9-12,19,31,41,46H,13-18,20-24H2,(H2,40,47)/t31-/m1/s1
InChIKeyPJBJWFSBQYNDBS-WJOKGBTCSA-N
MW717.72 g/mol
LogP4.33
Rot. Bonds9

About 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (PubChem CID 59780524) has the molecular formula C37H38Cl2N6O3S and a molecular weight of 717.72 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
PubChem CID59780524
Molecular FormulaC37H38Cl2N6O3S
Molecular Weight717.72 g/mol
Exact Mass716.21
IUPAC Name2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2C[C@H](O)CN2CCSCC2)C1
InChIInChI=1S/C37H38Cl2N6O3S/c38-30-10-6-27(7-11-30)21-41-20-26-3-1-25(2-4-26)5-8-28-19-29(9-12-33(28)39)35-32-24-44(37(48)36(40)47)14-13-34(32)45(42-35)23-31(46)22-43-15-17-49-18-16-43/h1-4,6-7,9-12,19,31,41,46H,13-18,20-24H2,(H2,40,47)/t31-/m1/s1
InChIKeyPJBJWFSBQYNDBS-WJOKGBTCSA-N
XLogP4.33
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.72
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The IUPAC name of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (CID 59780524) is 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The canonical SMILES for 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2C[C@H](O)CN2CCSCC2)C1.
What is the InChIKey of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The InChIKey is PJBJWFSBQYNDBS-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H38Cl2N6O3S/c38-30-10-6-27(7-11-30)21-41-20-26-3-1-25(2-4-26)5-8-28-19-29(9-12-33(28)39)35-32-24-44(37(48)36(40)47)14-13-34(32)45(42-35)23-31(46)22-43-15-17-49-18-16-43/h1-4,6-7,9-12,19,31,41,46H,13-18,20-24H2,(H2,40,47)/t31-/m1/s1.
What are the key properties of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide has a molecular weight of 717.72 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-thiomorpholin-4-ylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is sourced from PubChem (CID 59780524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).